2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate

C29H27F3N2O3S — CID 86615467

About 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate

2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate (PubChem CID 86615467) has the molecular formula C29H27F3N2O3S and a molecular weight of 540.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate
• PubChem CID: 86615467
• Molecular Formula: C29H27F3N2O3S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)OCC(C)(C)C)c3)n2)n1
• InChI: InChI=1S/C29H27F3N2O3S/c1-19-15-22(20-11-13-23(14-12-20)29(30,31)32)17-27(33-19)26-10-6-9-25(34-26)21-7-5-8-24(16-21)38(35,36)37-18-28(2,3)4/h5-17H,18H2,1-4H3
• InChIKey: WVKROVAUAXUXDQ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 69.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate?

The IUPAC name of 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate (CID 86615467) is 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate.

What is the SMILES notation for 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate?

The canonical SMILES for 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)OCC(C)(C)C)c3)n2)n1.

What is the InChIKey of 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate?

The InChIKey is WVKROVAUAXUXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3S/c1-19-15-22(20-11-13-23(14-12-20)29(30,31)32)17-27(33-19)26-10-6-9-25(34-26)21-7-5-8-24(16-21)38(35,36)37-18-28(2,3)4/h5-17H,18H2,1-4H3.

What are the key properties of 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate?

2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate has a molecular weight of 540.61 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate is sourced from PubChem (CID 86615467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).